5-methyl-3-[(E)-2-phenylethenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 435498
• 分子式: C16H14N4
• 平均质量: 262.30916
• 单一同位素质量: 262.12184647
• SMILES: n1(c2ncc(cc2/C=C/c2ccccc2)C)cnnc1
• Canonical SMILES: Cc1cnc(c(c1)/C=C/c1ccccc1)n1cnnc1
• InChI: InChI=1S/C16H14N4/c1-13-9-15(8-7-14-5-3-2-4-6-14)16(17-10-13)20-11-18-19-12-20/h2-12H,1H3/b8-7+
• InChIKey: ITUCGNZHAHOZLM-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[(E)-2-phenylethenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-methyl-3-[(E)-2-phenylethenyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-methyl-3-[(E)-2-phenylvinyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9857595
• LogD (pH = 7.4): 3.005745
• Log P: 3.0060062
• 摩尔折射率: 92.8752 cm^3
• 极化性: 29.92694 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.81
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3